GENERAL INFO

Title: 000267579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -935.860901297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3324 -0.0006 -1.8717 4.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6204 -122.3076 -127.0387 0.0015 1.5918 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -935.860901729 Eh
Zero-point correction 0.267992 Eh
Thermal correction to Energy 0.284267 Eh
Thermal correction to Enthalpy 0.285211 Eh
Thermal correction to Gibbs Free Energy 0.223135 Eh
Sum of electronic and zero-point Energies -935.592910 Eh
Sum of electronic and thermal Energies -935.576635 Eh
Sum of electronic and thermal Enthalpies -935.575691 Eh
Sum of electronic and thermal Free Energies -935.637766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3314 0.0000 1.8741 4.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2263 -122.3076 -127.0363 -0.0003 1.6908 -0.0004

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